3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C29H26N2O7S — CID 162355969

IUPAC3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3ccccc3c(=O)c2OCCCSc2nnc(-c3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C29H26N2O7S/c1-33-22-16-19(17-23(34-2)26(22)35-3)25-27(24(32)20-12-7-8-13-21(20)37-25)36-14-9-15-39-29-31-30-28(38-29)18-10-5-4-6-11-18/h4-8,10-13,16-17H,9,14-15H2,1-3H3
InChIKeyOMMYEGNSNBLHIA-UHFFFAOYSA-N
MW546.60 g/mol
LogP6.10
Rot. Bonds11

About 3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 162355969) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is 3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID162355969
Molecular FormulaC29H26N2O7S
Molecular Weight546.60 g/mol
Exact Mass546.15
IUPAC Name3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3ccccc3c(=O)c2OCCCSc2nnc(-c3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C29H26N2O7S/c1-33-22-16-19(17-23(34-2)26(22)35-3)25-27(24(32)20-12-7-8-13-21(20)37-25)36-14-9-15-39-29-31-30-28(38-29)18-10-5-4-6-11-18/h4-8,10-13,16-17H,9,14-15H2,1-3H3
InChIKeyOMMYEGNSNBLHIA-UHFFFAOYSA-N
XLogP6.10
TPSA106.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 162355969) is 3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(-c2oc3ccccc3c(=O)c2OCCCSc2nnc(-c3ccccc3)o2)cc(OC)c1OC.
What is the InChIKey of 3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is OMMYEGNSNBLHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7S/c1-33-22-16-19(17-23(34-2)26(22)35-3)25-27(24(32)20-12-7-8-13-21(20)37-25)36-14-9-15-39-29-31-30-28(38-29)18-10-5-4-6-11-18/h4-8,10-13,16-17H,9,14-15H2,1-3H3.
What are the key properties of 3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 546.60 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 162355969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).